CID 89318743

C9H8BFO — CID 89318743

IUPAC—
SMILES[B]C(C(C)=O)c1ccc(F)cc1
InChIInChI=1S/C9H8BFO/c1-6(12)9(10)7-2-4-8(11)5-3-7/h2-5,9H,1H3
InChIKeyHVBOLAZIQGROEJ-UHFFFAOYSA-N
MW161.97 g/mol
LogP1.62
Rot. Bonds2

About CID 89318743

CID 89318743 (PubChem CID 89318743) has the molecular formula C9H8BFO and a molecular weight of 161.97 g/mol.

Molecular Properties

Compound NameCID 89318743
PubChem CID89318743
Molecular FormulaC9H8BFO
Molecular Weight161.97 g/mol
Exact Mass162.07
IUPAC Name—
SMILES[B]C(C(C)=O)c1ccc(F)cc1
InChIInChI=1S/C9H8BFO/c1-6(12)9(10)7-2-4-8(11)5-3-7/h2-5,9H,1H3
InChIKeyHVBOLAZIQGROEJ-UHFFFAOYSA-N
XLogP1.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.97
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(4-fluorophenyl)-4-hydroxybutan-2-one
CID 93049323
1-(4-fluorophenyl)ethyl acetate
CID 11286838
N-[bis(4-fluorophenyl)methyl]-N-methylacetamide
CID 22660932
[(1S)-1-(4-fluorophenyl)ethyl] acetate
CID 11194691
(2R)-2-(4-fluorophenyl)propanoic acid
CID 7005040
5-amino-3-(4-fluorophenyl)hexan-2-one;ethane
CID 143606872
1,1-bis(4-fluorophenyl)-3-methylbutan-2-one
CID 58378623
(2R)-2-(4-fluorophenyl)propanoate
CID 7005039
3-[amino-(4-fluorophenyl)methyl]-5-methylhexane-2,4-dione
CID 59107352
CID 162409336
CID 162409336
2-(4-fluorophenyl)-1-(2-fluoro-4-pyridinyl)butane-1,3-dione
CID 59067792
(1S)-1-(4-fluorophenyl)-1-hydroxypentan-3-one
CID 174650896

Frequently Asked Questions

What is the IUPAC name of CID 89318743?
The IUPAC name of CID 89318743 (CID 89318743) is not available.
What is the SMILES notation for CID 89318743?
The canonical SMILES for CID 89318743 is [B]C(C(C)=O)c1ccc(F)cc1.
What is the InChIKey of CID 89318743?
The InChIKey is HVBOLAZIQGROEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BFO/c1-6(12)9(10)7-2-4-8(11)5-3-7/h2-5,9H,1H3.
What are the key properties of CID 89318743?
CID 89318743 has a molecular weight of 161.97 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89318743 is sourced from PubChem (CID 89318743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).